element(s): ['Cl'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7388', '0.55409107', '1.0826097', '0.61207445', '0.10553855'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0. 0.61207445 0.10553855]] spacegroup = 64 cell = [[7.7388, 0, 0], [0, 4.288, 0], [0, 0, 8.3781]] ========================================= Step Time Energy fmax BFGS: 0 13:04:22 62.795536 29.850795 BFGS: 1 13:04:22 52.211714 26.841171 BFGS: 2 13:04:22 47.220887 25.162373 BFGS: 3 13:04:22 43.591391 23.862732 BFGS: 4 13:04:22 40.589351 22.683413 BFGS: 5 13:04:22 37.930041 21.599187 BFGS: 6 13:04:22 35.486133 20.574606 BFGS: 7 13:04:22 33.183150 19.588657 BFGS: 8 13:04:22 30.971728 18.627006 BFGS: 9 13:04:22 28.815835 17.679125 BFGS: 10 13:04:22 26.687448 16.737083 BFGS: 11 13:04:23 24.702314 15.855704 BFGS: 12 13:04:23 22.866272 15.039882 BFGS: 13 13:04:23 21.156503 14.280762 BFGS: 14 13:04:23 19.555698 13.571258 BFGS: 15 13:04:23 18.051019 12.905802 BFGS: 16 13:04:23 16.633209 12.280106 BFGS: 17 13:04:23 15.295231 11.704102 BFGS: 18 13:04:23 14.039187 11.148804 BFGS: 19 13:04:23 12.851770 10.625574 BFGS: 20 13:04:23 11.732354 10.132642 BFGS: 21 13:04:23 10.679214 9.669054 BFGS: 22 13:04:23 9.690235 9.233790 BFGS: 23 13:04:23 8.762821 8.825696 BFGS: 24 13:04:23 7.893900 8.443459 BFGS: 25 13:04:24 7.080008 8.085613 BFGS: 26 13:04:24 6.317421 7.750576 BFGS: 27 13:04:24 5.602292 7.436698 BFGS: 28 13:04:24 4.930793 7.243165 BFGS: 29 13:04:24 4.299222 7.075969 BFGS: 30 13:04:24 3.702912 6.918671 BFGS: 31 13:04:24 3.139369 6.741501 BFGS: 32 13:04:24 2.606650 6.562631 BFGS: 33 13:04:24 2.101942 6.382645 BFGS: 34 13:04:25 1.622766 6.202124 BFGS: 35 13:04:25 1.166945 6.021642 BFGS: 36 13:04:25 0.732003 5.858326 BFGS: 37 13:04:25 0.314969 5.683914 BFGS: 38 13:04:25 -0.084440 5.503414 BFGS: 39 13:04:25 -0.466110 5.325627 BFGS: 40 13:04:25 -0.831330 5.150985 BFGS: 41 13:04:25 -1.181228 4.979909 BFGS: 42 13:04:25 -1.516796 4.812802 BFGS: 43 13:04:25 -1.838918 4.650045 BFGS: 44 13:04:25 -2.148385 4.491992 BFGS: 45 13:04:25 -2.445913 4.338965 BFGS: 46 13:04:25 -2.732159 4.191246 BFGS: 47 13:04:26 -3.007726 4.049074 BFGS: 48 13:04:26 -3.273175 3.912642 BFGS: 49 13:04:26 -3.529033 3.782089 BFGS: 50 13:04:26 -3.775793 3.657499 BFGS: 51 13:04:26 -4.013926 3.538903 BFGS: 52 13:04:26 -4.243873 3.426270 BFGS: 53 13:04:26 -4.466058 3.319516 BFGS: 54 13:04:26 -4.680883 3.218501 BFGS: 55 13:04:27 -4.888728 3.123033 BFGS: 56 13:04:27 -5.089956 3.032874 BFGS: 57 13:04:27 -5.284908 2.947740 BFGS: 58 13:04:27 -5.473908 2.867313 BFGS: 59 13:04:27 -5.657258 2.791245 BFGS: 60 13:04:27 -5.835239 2.719163 BFGS: 61 13:04:27 -6.008115 2.650680 BFGS: 62 13:04:28 -6.176124 2.585402 BFGS: 63 13:04:28 -6.339489 2.522932 BFGS: 64 13:04:28 -6.498409 2.462881 BFGS: 65 13:04:28 -6.653063 2.404872 BFGS: 66 13:04:28 -6.803613 2.348548 BFGS: 67 13:04:28 -6.950201 2.293573 BFGS: 68 13:04:28 -7.092952 2.239640 BFGS: 69 13:04:29 -7.231974 2.186474 BFGS: 70 13:04:29 -7.367360 2.133831 BFGS: 71 13:04:29 -7.499192 2.081503 BFGS: 72 13:04:29 -7.627537 2.029315 BFGS: 73 13:04:29 -7.752452 1.977128 BFGS: 74 13:04:29 -7.873988 1.924834 BFGS: 75 13:04:29 -7.992186 1.872359 BFGS: 76 13:04:30 -8.107083 1.819655 BFGS: 77 13:04:30 -8.218709 1.766702 BFGS: 78 13:04:30 -8.327093 1.713502 BFGS: 79 13:04:30 -8.432262 1.660078 BFGS: 80 13:04:30 -8.534240 1.606470 BFGS: 81 13:04:30 -8.633053 1.552730 BFGS: 82 13:04:30 -8.728725 1.498921 BFGS: 83 13:04:30 -8.821284 1.445114 BFGS: 84 13:04:31 -8.910755 1.391386 BFGS: 85 13:04:31 -8.997169 1.337812 BFGS: 86 13:04:31 -9.080556 1.284474 BFGS: 87 13:04:31 -9.160950 1.231446 BFGS: 88 13:04:31 -9.238486 1.207187 BFGS: 89 13:04:31 -9.313964 1.147437 BFGS: 90 13:04:31 -9.386396 1.091837 BFGS: 91 13:04:32 -9.455829 1.037418 BFGS: 92 13:04:32 -9.522329 0.984158 BFGS: 93 13:04:32 -9.585959 0.932034 BFGS: 94 13:04:32 -9.646781 0.881024 BFGS: 95 13:04:32 -9.704852 0.831107 BFGS: 96 13:04:32 -9.760231 0.782262 BFGS: 97 13:04:32 -9.812973 0.734468 BFGS: 98 13:04:33 -9.863131 0.687704 BFGS: 99 13:04:33 -9.910758 0.641950 BFGS: 100 13:04:33 -9.955905 0.597186 BFGS: 101 13:04:33 -9.998618 0.553393 BFGS: 102 13:04:33 -10.038946 0.510552 BFGS: 103 13:04:33 -10.076933 0.468644 BFGS: 104 13:04:33 -10.112623 0.432480 BFGS: 105 13:04:34 -10.146059 0.416816 BFGS: 106 13:04:34 -10.177279 0.401490 BFGS: 107 13:04:34 -10.206324 0.386480 BFGS: 108 13:04:34 -10.233230 0.371764 BFGS: 109 13:04:34 -10.258033 0.357320 BFGS: 110 13:04:34 -10.280767 0.343122 BFGS: 111 13:04:34 -10.301466 0.329141 BFGS: 112 13:04:34 -10.320161 0.315348 BFGS: 113 13:04:34 -10.336883 0.301706 BFGS: 114 13:04:34 -10.351661 0.288176 BFGS: 115 13:04:34 -10.364525 0.274706 BFGS: 116 13:04:35 -10.375506 0.261236 BFGS: 117 13:04:35 -10.384637 0.247681 BFGS: 118 13:04:35 -10.391959 0.233921 BFGS: 119 13:04:35 -10.397533 0.219761 BFGS: 120 13:04:35 -10.401474 0.204821 BFGS: 121 13:04:35 -10.404108 0.188083 BFGS: 122 13:04:35 -10.405885 0.178310 BFGS: 123 13:04:35 -10.411307 0.178089 BFGS: 124 13:04:35 -10.419667 0.211774 BFGS: 125 13:04:35 -10.427338 0.245629 BFGS: 126 13:04:35 -10.432018 0.265961 BFGS: 127 13:04:36 -10.435363 0.280794 BFGS: 128 13:04:36 -10.437715 0.292136 BFGS: 129 13:04:36 -10.439586 0.299614 BFGS: 130 13:04:36 -10.441754 0.299852 BFGS: 131 13:04:36 -10.446832 0.290981 BFGS: 132 13:04:36 -10.454932 0.268362 BFGS: 133 13:04:36 -10.467663 0.219674 BFGS: 134 13:04:36 -10.478259 0.163973 BFGS: 135 13:04:36 -10.486305 0.101840 BFGS: 136 13:04:36 -10.489894 0.100001 BFGS: 137 13:04:36 -10.490602 0.090603 BFGS: 138 13:04:36 -10.491087 0.074756 BFGS: 139 13:04:37 -10.491535 0.060893 BFGS: 140 13:04:37 -10.492724 0.053252 BFGS: 141 13:04:37 -10.494457 0.046864 BFGS: 142 13:04:37 -10.496177 0.028364 BFGS: 143 13:04:37 -10.496878 0.017020 BFGS: 144 13:04:37 -10.497000 0.015780 BFGS: 145 13:04:37 -10.497028 0.015014 BFGS: 146 13:04:37 -10.497078 0.012757 BFGS: 147 13:04:37 -10.497152 0.008316 BFGS: 148 13:04:37 -10.497219 0.007308 BFGS: 149 13:04:37 -10.497243 0.002846 BFGS: 150 13:04:37 -10.497246 0.000380 BFGS: 151 13:04:37 -10.497246 0.000032 BFGS: 152 13:04:38 -10.497246 0.000002 BFGS: 153 13:04:38 -10.497246 0.000000 BFGS: 154 13:04:38 -10.497246 0.000000 Minimization converged after 154 steps. Maximum force component: 1.6687695999356713e-09 eV/Angstrom Maximum stress component: 1.4228533822234407e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[1.89042359e-33 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [6.56116244e-34 2.50000000e-01 3.75000000e-01] [0.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[7.264854721732214, -8.773489759909234e-36, 0.0], [9.667279239654325e-36, 7.264854725539083, 0.0], [0.0, 0.0, 10.27405608186336]]) forces = [[-2.22061725e-45 -1.66876960e-09 -1.44683739e-09] [ 2.22061725e-45 1.66876960e-09 -1.44683739e-09] [-2.22061725e-45 -1.66876960e-09 1.44683739e-09] [ 2.22061725e-45 1.66876960e-09 1.44683739e-09] [-2.22061725e-45 -1.66876960e-09 -1.44683739e-09] [ 2.22061725e-45 1.66876960e-09 -1.44683739e-09] [-2.22061725e-45 -1.66876960e-09 1.44683739e-09] [ 2.22061725e-45 1.66876960e-09 1.44683739e-09]] stress = [5.86356475e-11 1.42285338e-10 1.32954361e-10 0.00000000e+00 0.00000000e+00 2.91928573e-35] energy per atom = -1.3121557721728774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.